(4S)-4-(tert-butylamino)-5-[4-(hydroxymethyl)anilino]-5-oxopentanoic acid

C16H24N2O4 — CID 171058281

IUPAC(4S)-4-(tert-butylamino)-5-[4-(hydroxymethyl)anilino]-5-oxopentanoic acid
SMILESCC(C)(C)N[C@@H](CCC(=O)O)C(=O)Nc1ccc(CO)cc1
InChIInChI=1S/C16H24N2O4/c1-16(2,3)18-13(8-9-14(20)21)15(22)17-12-6-4-11(10-19)5-7-12/h4-7,13,18-19H,8-10H2,1-3H3,(H,17,22)(H,20,21)/t13-/m0/s1
InChIKeyFSKUQKRCOOIOKD-ZDUSSCGKSA-N
MW308.38 g/mol
LogP1.74
Rot. Bonds7

About (4S)-4-(tert-butylamino)-5-[4-(hydroxymethyl)anilino]-5-oxopentanoic acid

(4S)-4-(tert-butylamino)-5-[4-(hydroxymethyl)anilino]-5-oxopentanoic acid (PubChem CID 171058281) has the molecular formula C16H24N2O4 and a molecular weight of 308.38 g/mol. Its IUPAC name is (4S)-4-(tert-butylamino)-5-[4-(hydroxymethyl)anilino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-4-(tert-butylamino)-5-[4-(hydroxymethyl)anilino]-5-oxopentanoic acid
PubChem CID171058281
Molecular FormulaC16H24N2O4
Molecular Weight308.38 g/mol
Exact Mass308.17
IUPAC Name(4S)-4-(tert-butylamino)-5-[4-(hydroxymethyl)anilino]-5-oxopentanoic acid
SMILESCC(C)(C)N[C@@H](CCC(=O)O)C(=O)Nc1ccc(CO)cc1
InChIInChI=1S/C16H24N2O4/c1-16(2,3)18-13(8-9-14(20)21)15(22)17-12-6-4-11(10-19)5-7-12/h4-7,13,18-19H,8-10H2,1-3H3,(H,17,22)(H,20,21)/t13-/m0/s1
InChIKeyFSKUQKRCOOIOKD-ZDUSSCGKSA-N
XLogP1.74
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 51.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[4-(hydroxymethyl)phenyl]carbamoyl]-3,3-dimethylbutanoic acid
CID 116537436
5-anilino-4-methyl-5-oxopentanoic acid
CID 58720000
4-(tert-butylamino)-5-(4-fluorophenyl)-5-oxopentanoic acid
CID 82348044
(2S)-2-amino-N-[4-(hydroxymethyl)phenyl]propanamide
CID 103691721
(2S)-2-amino-N-[4-(hydroxymethyl)phenyl]propanamide;methanol;molecular hydrogen
CID 142530006
(4S)-4-(tert-butylamino)-5-methoxy-5-oxopentanoic acid
CID 54041640
(4S)-5-[4-(dimethylamino)anilino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 10522859
(4S)-5-[4-(bromomethyl)anilino]-4-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-5-oxopentanoic acid
CID 174913092
5-[4-(bromomethyl)anilino]-4-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-5-oxopentanoic acid
CID 174913093
3-[4-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]phenyl]propanoic acid
CID 115340027
(4S)-4-(tert-butylamino)-5-methoxy-5-oxopentanoic acid;hydrochloride
CID 164588662
2-[2-[[6-amino-1-[4-(hydroxymethyl)anilino]-1-oxohexan-2-yl]amino]-2-oxoethoxy]acetic acid
CID 170453576

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(tert-butylamino)-5-[4-(hydroxymethyl)anilino]-5-oxopentanoic acid?
The IUPAC name of (4S)-4-(tert-butylamino)-5-[4-(hydroxymethyl)anilino]-5-oxopentanoic acid (CID 171058281) is (4S)-4-(tert-butylamino)-5-[4-(hydroxymethyl)anilino]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-4-(tert-butylamino)-5-[4-(hydroxymethyl)anilino]-5-oxopentanoic acid?
The canonical SMILES for (4S)-4-(tert-butylamino)-5-[4-(hydroxymethyl)anilino]-5-oxopentanoic acid is CC(C)(C)N[C@@H](CCC(=O)O)C(=O)Nc1ccc(CO)cc1.
What is the InChIKey of (4S)-4-(tert-butylamino)-5-[4-(hydroxymethyl)anilino]-5-oxopentanoic acid?
The InChIKey is FSKUQKRCOOIOKD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H24N2O4/c1-16(2,3)18-13(8-9-14(20)21)15(22)17-12-6-4-11(10-19)5-7-12/h4-7,13,18-19H,8-10H2,1-3H3,(H,17,22)(H,20,21)/t13-/m0/s1.
What are the key properties of (4S)-4-(tert-butylamino)-5-[4-(hydroxymethyl)anilino]-5-oxopentanoic acid?
(4S)-4-(tert-butylamino)-5-[4-(hydroxymethyl)anilino]-5-oxopentanoic acid has a molecular weight of 308.38 g/mol, XLogP of 1.74, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(tert-butylamino)-5-[4-(hydroxymethyl)anilino]-5-oxopentanoic acid is sourced from PubChem (CID 171058281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).